Effect of pore morphology on vapor–liquid phase transition and crossover behavior of critical properties from 3D to 2D

Singh, Sudhir Kumar; Singh, Jayant K.

doi:10.1016/j.fluid.2010.10.014

Cited by 100 publications

(50 citation statements)

References 30 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This behaviour of the cumulant makes it very useful for obtaining the estimate of T c . In this study, we have used the guessed critical temperature estimated in our earlier work [2,3,22], using simplified form of scaling law. To evaluate it, U L is calculated for different temperatures and is plotted against temperature for different system sizes, L. The plots of U L for different L would ideally or theoretically have a common intersection point.…”

Section: Critical Temperature Estimation Techniquesmentioning

confidence: 99%

A comparative study of critical temperature estimation of atomic fluid and chain molecules using fourth-order Binder cumulant and simplified scaling laws

Singh

2013

Molecular Simulation

Self Cite

View full text Add to dashboard Cite

Grand-canonical transition-matrix Monte Carlo simulation with histogram reweighting and finite-size scaling technique are used to calculate fourth-order Binder cumulant of order parameter along the vapour -liquid coexistence line to calculate the critical temperature of bulk and confined square-well fluid in slit pore of two pore sizes. Further, this approach is utilised to estimate the critical temperatures of relatively more complex fluids such as n-alkanes confined in graphite and mica slit pores of different slit widths. The estimated critical temperatures are compared with the critical temperature obtained for the same systems using simplified form of the scaling law. This investigation reveals that critical temperatures of simple and complex fluids in bulk state and under confinement, estimated using the scaling law, are within reasonable accuracy with that obtained using more accurate and rigorous approach of fourth-order Binder's cumulant.

show abstract

Section: Critical Temperature Estimation Techniquesmentioning

confidence: 99%

A comparative study of critical temperature estimation of atomic fluid and chain molecules using fourth-order Binder cumulant and simplified scaling laws

Singh

2013

Molecular Simulation

Self Cite

View full text Add to dashboard Cite

show abstract

“…According to their studies, the shifts of critical temperature and pressure behave similarly, and they are dependent on pore width and type of contained fluid. Singh et al (2009) investigated vapor/ liquid phase coexistence of some species of pure hydrocarbons (i.e., methane, butane, and octane) in slit-pore graphite and mica with widths between 0.8 and 5.0 nm by means of the grandcanonical transition-matrix Monte Carlo numerical simulator together with a modified Buckingham exponential intermolecular potential. Devegowda et al (2012) manipulated those results to derive expressions to calculate the deviations of the critical properties of pure hydrocarbons as functions of molecular weight for slit pores with widths of 2.0, 4.0, and 5.0 nm.…”

Section: Introductionmentioning

confidence: 99%

Effect of Confinement on Pressure/Volume/Temperature Properties of Hydrocarbons in Shale Reservoirs

et al. 2016

View full text Add to dashboard Cite

Shale reservoirs play an important role as a future energy resource of the United States. Numerous studies were performed to describe the storage and transport of hydrocarbons through ultrasmall pores in the shale reservoirs. Most of these studies were developed by modifying techniques used for conventional reservoirs. The common pore-size distribution of the shale reservoirs is approximately 1 to 20 nm and in such confined spaces that the interactions between the wall of the container (i.e., the shale and kerogen) and the contained fluids (i.e., the hydrocarbon fluids and water) may exert significant influence on the localized phase behavior. We believe this is because the orientation and distribution of fluid molecules in the confined space are different from those of the bulk fluid, causing changes in the localized thermodynamic properties.This study provides a detailed account of the changes of pressure/volume/temperature properties and phase behavior (specifically, the phase diagrams) in a synthetic shale reservoir for pure hydrocarbons (methane and ethane) and a simple methane/ethane (binary) mixture. Grand canonical Monte Carlo (GCMC) simulations are performed to study the effect of confinement on the fluid properties. A graphite slab made of two layers is used to represent kerogen in the shale reservoirs. The separation between the two layers, representing a kerogen pore, is varied from 1 to 10 nm to observe the changes of the hydrocarbon-fluid properties. In this paper, the critical properties of methane and ethane as well as the methane/ethane mixture phase diagrams in different pore sizes are derived from the GCMC simulations. In addition, the GCMC simulations are used to investigate the deviations of the fluid densities in the confined space from those of the bulk fluids at reservoir conditions. Although not investigated in this work, such deviations may indicate that significant errors for production forecasting and reserves estimation in shale reservoirs may occur if the (typical) bulk densities are used in reservoir-engineering calculations.

show abstract

“…The parameter b is also known as the order parameter critical exponent. In the current investigation, we have not used Binder's fourthorder cumulant approach [50] or much better mixed-field finite-size scaling approach to evaluate the pore critical temperature, but a recent study using finite-size scaling approach [51] for the estimation of critical point of LJ fluid in hard slit -pore confinement shows similar behaviour as reported in some other recent work [27,48,49] using the current technique. The critical temperature,T c , estimated from Equation (3) is used to calculate the critical density, r c r c , from the least square fit of the following equation [52]:…”

Section: Potential Models and Simulation Methodologymentioning

confidence: 54%

“…perpendicular to the slit surface), r z is obtained by recording r(N, z) for each particle number sampled during GC-TMMC simulations. Coexistence density profiles are finally obtained using the following expression [49]:…”

Section: Potential Models and Simulation Methodologymentioning

confidence: 99%

Effect of surface-screening parameter of the Yukawa potential model on vapour–liquid phase coexistence and critical-point properties of confined Yukawa fluid

Singh

2015

Molecular Simulation

Self Cite

View full text Add to dashboard Cite

We report the effect of surface-screening parameter of Yukawa potential model on vapour-liquid phase coexistence and critical-point properties of slit -pore-confined Yukawa fluid, using grand canonical transition-matrix Monte Carlo along with the histogram reweighting method. The effect of surface-screening parameter on the vapour -phase coexistence density is insignificant for the studied system. On the other hand, significant effect of surface-screening parameter is observed on liquid phase coexistence density. With increasing surface-screening parameter, liquid phase coexistence density decreases. Critical-point properties have shown monotonic decreasing trends with increase in surface-screening parameter. Moreover, the effect of change of surface-screening parameter is least on critical temperature changes as compared to critical density and critical pressure changes for the studied Yukawa system in this work.

show abstract

Effect of pore morphology on vapor–liquid phase transition and crossover behavior of critical properties from 3D to 2D

Cited by 100 publications

References 30 publications

A comparative study of critical temperature estimation of atomic fluid and chain molecules using fourth-order Binder cumulant and simplified scaling laws

A comparative study of critical temperature estimation of atomic fluid and chain molecules using fourth-order Binder cumulant and simplified scaling laws

Effect of Confinement on Pressure/Volume/Temperature Properties of Hydrocarbons in Shale Reservoirs

Effect of surface-screening parameter of the Yukawa potential model on vapour–liquid phase coexistence and critical-point properties of confined Yukawa fluid

Contact Info

Product

Resources

About